N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H28N4O4S — CID 43870555

IUPACN-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(C(C)Oc3cccc(OC)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C27H28N4O4S/c1-4-34-22-15-13-20(14-16-22)28-25(32)18-36-27-30-29-26(31(27)21-9-6-5-7-10-21)19(2)35-24-12-8-11-23(17-24)33-3/h5-17,19H,4,18H2,1-3H3,(H,28,32)
InChIKeyBUYJQKLRZRRGHG-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.55
Rot. Bonds11

About N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43870555) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43870555
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC NameN-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(C(C)Oc3cccc(OC)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C27H28N4O4S/c1-4-34-22-15-13-20(14-16-22)28-25(32)18-36-27-30-29-26(31(27)21-9-6-5-7-10-21)19(2)35-24-12-8-11-23(17-24)33-3/h5-17,19H,4,18H2,1-3H3,(H,28,32)
InChIKeyBUYJQKLRZRRGHG-UHFFFAOYSA-N
XLogP5.55
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870493
N-(4-bromophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870577
N-(4-ethoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867119
N-(4-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883995
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 43884070
N-(4-cyanophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883971
N-(3,4-dichlorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884066
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43870586
N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883993
N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150619
2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2216470
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3157767

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43870555) is N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nnc(C(C)Oc3cccc(OC)c3)n2-c2ccccc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BUYJQKLRZRRGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-4-34-22-15-13-20(14-16-22)28-25(32)18-36-27-30-29-26(31(27)21-9-6-5-7-10-21)19(2)35-24-12-8-11-23(17-24)33-3/h5-17,19H,4,18H2,1-3H3,(H,28,32).
What are the key properties of N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 504.61 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43870555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).